1AC8

VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (3,4,5-TRIMETHYLTHIAZOLE)

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	290
Detector technology	AREA DETECTOR
Collection date	1996-06
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	108.000, 77.300, 51.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aa4
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	XTALVIEW

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.190
High resolution limit [Å]	2.100	2.030
Rmerge	0.073	0.190
Number of reflections	23913
<I/σ(I)>	12.44	2.01
Completeness [%]	87.0	61
Redundancy	1.5	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6	4 *	Wang, J.M. (1990) Biochemistry, 29, 7160. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	potassium phosphate	0.10 (M)
3	1	drop	MPD	40 (%(w/v))
4	1	reservoir	MPD	30 (%(w/v))